methyl 2-[4-({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoyl}amino)phenoxy]acetate

• ChemBase ID: 741805
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(NC(c1cc2c(cc1)CCCC2)C)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C22H26N2O4/c1-15(17-8-7-16-5-3-4-6-18(16)13-17)23-22(26)24-19-9-11-20(12-10-19)28-14-21(25)27-2/h7-13,15H,3-6,14H2,1-2H3,(H2,23,24,26)
• InChIKey: GUZIJFDRYXLSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoyl}amino)phenoxy]acetate
• IUPAC Traditional name: methyl 2-[4-({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoyl}amino)phenoxy]acetate
• Synonyms: methyl {4-[({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino}carbonyl)amino]phenoxy}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.160595
• LogD (pH = 7.4): 4.160595
• Log P: 4.160595
• Molar Refractivity: 108.3249 cm^3
• Polarizability: 41.224983 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.83
• LOG S: -5.26
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7